Theoretical Evaluation of Experimental Techniques for the Determination of Structural Dynamic Properties

Author(s):  
C. GENATIOS ◽  
O. LOPEZ ◽  
M. LORRAIN
2020 ◽  
Author(s):  
Vojtěch Mlýnský ◽  
Petra Kührová ◽  
Tomáš Kühr ◽  
Michal Otyepka ◽  
Giovanni Bussi ◽  
...  

ABSTRACTDetermination of RNA structural-dynamic properties is challenging for experimental methods. Thus atomistic molecular dynamics (MD) simulations represent a helpful technique complementary to experiments. However, contemporary MD methods still suffer from limitations of force fields (ffs), including imbalances in the non-bonded ff terms. We have recently demonstrated that some improvement of state-of-the-art AMBER RNA ff can be achieved by adding a new term for H-bonding called gHBfix, which increases tuning flexibility and reduces the risk of side-effects. Still, the first gHBfix version did not fully correct simulations of short RNA tetranucleotides (TNs). TNs are key benchmark systems due to availability of unique NMR data, although giving too much weight on improving TN simulations can easily lead to over-fitting to A-form RNA. Here we combine the gHBfix version with another term called tHBfix, which separately treats H-bond interactions formed by terminal nucleotides. This allows to refine simulations of RNA TNs without affecting simulations of other RNAs. The approach is in line with adopted strategy of current RNA ffs, where the terminal nucleotides possess different parameters for the terminal atoms than the internal nucleotides. The combination of gHBfix with tHBfix significantly improves the behavior of RNA TNs during well-converged enhanced-sampling simulations. TNs mostly populate canonical A-form like states while spurious intercalated structures are largely suppressed. Still, simulations of r(AAAA) and r(UUUU) TNs show some residual discrepancies with the primary NMR data which suggests that future tuning of some other ff terms might be useful.


2013 ◽  
Vol 18 (2-3) ◽  
pp. 33-41
Author(s):  
Dominik Sankowski ◽  
Marcin Bakala ◽  
Rafał Wojciechowski

Abstract The good quality of several manufactured components frequently depends on solidliquid interactions existing during processing. Nowadays, the research in material engineering focuses also on modern, automatic measurement methods of joining process properties, i.a. wetting force and surface tension, which allows for quantitative determination of above mentioned parameters. In the paper, the brazes’ dynamic properties in high-temperatures’ measurement methodology and the stand for automatic determination of braze’s properties, constructed and implmented within the research grant nr KBN N N519 441 839 - An integrated platform for automatic measurement of wettability and surface tension of solders at high temperatures, are widely described


1980 ◽  
Vol 53 (3) ◽  
pp. 437-511 ◽  
Author(s):  
D. W. Brazier

Abstract An attempt has been made to review the development of thermoanalytical procedures as they have been applied to elastomers and elastomer systems over the past 10 years. For all rubber industry products, temperature and its effects, either alone or in conjunction with the chemical environment, play an important role from the production stage through to the final failure of the product in the field. It is thus not surprising that thermal analysis, in which temperature is the prime variable, has found such diverse applications in elastomer studies. The identification and quantitative analysis of rubber formulations have received most attention. Such formulations produce characteristic “fingerprints” when studied in DTA, DSC, TG, or TMA. In DSC, the determination of the glass transition characteristics, the observation and determination of crystallinity, the detection of cyclization reactions, and the monitoring of thermal and oxidative degradation characteristics can all be observed in a single experiment covering the temperature range from −150 to +600°C. At normal heating rates, e.g., 20°C/min, such information is available in 40 min. TG/DTG analysis can yield the elastomer or elastomers content, oil and plasticizer, carbon black (level and often type), and inorganic ash in less than 60 min. Processing and curing can also be studied. Blend compatibility can be assessed on the basis of both Tg and crystallinity measurements and the data used to determine optimum mixing times. Sulfur vulcanization and peroxide curing of elastomers is readily monitored by DSC and can be used for confirmation analysis of the presence of curatives. Limitations in such analysis exist, but as understanding and ability to interpret cure exotherms increase, valuable information about the mechanism and the nature of the cured network will be obtained. The testing of rubber compounds involves many hours of labor by current procedures. The rapidity of thermal analysis promises to offer some relief. In addition to DSC and TG, TMA, a relatively new technique, offers a rapid approach to low-temperature testing. Dynamic mechanical analysis (DMA) offers a rapid route to determining dynamic properties, but as yet, relatively little has been published on the application of this new technique to elastomers. As environmental concern increases, techniques such as evolved gas analysis (EGA) and combined techniques such as TG/gas chromatography are predicted to play an important role. As for the future, it is readily apparent that the principles of the methods have been established and, in several cases, it now remains to reduce them to a practical level. In some areas, such as vulcanization studies, much remains to be undertaken to improve our interpretive skills. Although there is some indication that certain industries have produced “in-house” standards for the analysis of rubber compounds by DSC and TG/DTG, it will only be when national and international standards organizations study and produce standard procedures, that the techniques will be generally adopted. Maurer's prediction in 1969 of increased applications of DTA and TG in elastomer studies has undoubtedly proved correct, and with the proliferation of reliable commercial instrumentation, significant developments can be anticipated in the next decade.


Author(s):  
Marco Eugeni ◽  
Giuliano Coppotelli ◽  
Franco Mastroddi ◽  
Paolo Gaudenzi ◽  
Stephan Muller ◽  
...  

1972 ◽  
Vol 11 (4) ◽  
pp. 671-676 ◽  
Author(s):  
J. G. Bullitt ◽  
F. A. Cotton ◽  
T. J. Marks

2005 ◽  
Vol 33 (4) ◽  
pp. 319-338
Author(s):  
Ron P. Podhorodeski ◽  
Paul Sobejko

Analysis of the forces involved in mechanical systems requires an understanding of the dynamic properties of the system's components. In this work, a project on the determination of both the location of the centre of mass and inertial properties is described. The project involves physical testing, the proposal of approximate models, and the comparison of results. The educational goal of the project is to give students and appreciation of second mass moments and the validity of assumptions that are often applied in component modelling. This work reviews relevant equations of motion and discusses techniques to determine or estimate the centre of mass and second moment of inertia. An example project problem and solutions are presented. The value of such project problems within a first course on the theory of mechanisms is discussed.


1972 ◽  
Vol 62 (2) ◽  
pp. 519-540 ◽  
Author(s):  
John A. Blume

abstract Reliable measurements and detailed analyses of the responses of many buildings to ground motion resulting from underground nuclear explosions are providing new and valuable information on the structural-dynamic properties and behavior of real buildings. Much, if not all, of this knowledge is applicable to the problem of resisting natural earthquake ground motion, and it is being obtained as a byproduct of the AEC underground explosive nuclear safety program which is concerned with developing techniques for making reliable predictions of response and any damage. Information is provided on oscillator spectral response values, building responses, modal contributions and combinations versus elapsed time and at times of maximum response, variations in natural periods, foundation material interaction, and biaxial motion in the horizontal plane. Data are shown for nuclear events JORUM and HANDLEY and then compared to those of prior major events. In addition, peak responses of certain Las Vegas buildings to the distant February 1971 San Fernando earthquake (U.S. Geological Survey, 1971) are provided and compared to responses to nuclear events.


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